data_Q2Y
# 
_chem_comp.id                                    Q2Y 
_chem_comp.name                                  "4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        531.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q2Y 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RWM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
Q2Y O36  O36  O 0 1 N N N 33.030 61.855 2.217  1.803  -0.136  -4.287 O36  Q2Y 1  
Q2Y C6   C6   C 0 1 N N N 34.240 61.655 2.466  2.870  -0.974  -4.308 C6   Q2Y 2  
Q2Y O35  O35  O 0 1 N N N 35.142 62.391 2.004  2.850  -2.104  -3.838 O35  Q2Y 3  
Q2Y C7   C7   C 0 1 N N N 34.647 60.489 3.348  4.072  -0.363  -4.985 C7   Q2Y 4  
Q2Y C27  C27  C 0 1 N N S 33.492 59.927 4.179  5.369  -0.965  -4.461 C27  Q2Y 5  
Q2Y C18  C18  C 0 1 N N N 33.711 58.449 4.398  6.564  -0.349  -5.172 C18  Q2Y 6  
Q2Y O32  O32  O 0 1 N N N 33.398 57.682 3.499  7.075  0.710   -4.808 O32  Q2Y 7  
Q2Y N5   N5   N 0 1 N N N 33.361 60.646 5.438  5.548  -0.735  -3.051 N5   Q2Y 8  
Q2Y C10  C10  C 0 1 N N N 32.220 60.736 6.127  6.282  -1.590  -2.237 C10  Q2Y 9  
Q2Y O33  O33  O 0 1 N N N 31.110 60.662 5.623  6.847  -2.611  -2.620 O33  Q2Y 10 
Q2Y C9   C9   C 0 1 N N N 32.346 60.950 7.615  6.311  -1.106  -0.799 C9   Q2Y 11 
Q2Y C12  C12  C 0 1 Y N N 31.576 62.187 8.022  7.141  -1.978  0.106  C12  Q2Y 12 
Q2Y C21  C21  C 0 1 Y N N 30.451 62.182 8.597  6.730  -3.057  0.825  C21  Q2Y 13 
Q2Y C23  C23  C 0 1 Y N N 30.029 63.458 9.004  7.808  -3.624  1.564  C23  Q2Y 14 
Q2Y C14  C14  C 0 1 Y N N 30.812 64.394 8.671  8.988  -2.940  1.366  C14  Q2Y 15 
Q2Y S37  S37  S 0 1 Y N N 32.073 63.753 7.821  8.792  -1.620  0.292  S37  Q2Y 16 
Q2Y C17  C17  C 0 1 N N N 30.618 65.854 9.009  10.320 -3.214  1.947  C17  Q2Y 17 
Q2Y N3   N3   N 0 1 N N N 31.858 66.518 9.381  11.111 -4.111  1.137  N3   Q2Y 18 
Q2Y C19  C19  C 0 1 N N N 31.888 67.450 10.334 11.029 -5.489  1.258  C19  Q2Y 19 
Q2Y O34  O34  O 0 1 N N N 30.905 67.675 11.018 10.295 -6.083  2.044  O34  Q2Y 20 
Q2Y C20  C20  C 0 1 Y N N 33.134 68.243 10.619 11.927 -6.272  0.371  C20  Q2Y 21 
Q2Y C22  C22  C 0 1 Y N N 33.030 69.547 11.104 12.334 -7.527  0.776  C22  Q2Y 22 
Q2Y C11  C11  C 0 1 Y N N 34.175 70.292 11.388 13.178 -8.262  -0.056 C11  Q2Y 23 
Q2Y C26  C26  C 0 1 Y N N 34.397 67.682 10.442 12.327 -5.720  -0.828 C26  Q2Y 24 
Q2Y C25  C25  C 0 1 Y N N 35.543 68.428 10.734 13.172 -6.455  -1.660 C25  Q2Y 25 
Q2Y C24  C24  C 0 1 Y N N 35.444 69.740 11.209 13.597 -7.726  -1.274 C24  Q2Y 26 
Q2Y N2   N2   N 0 1 N N N 36.533 70.509 11.513 14.450 -8.470  -2.116 N2   Q2Y 27 
Q2Y C13  C13  C 0 1 Y N N 37.850 70.147 11.429 15.024 -8.198  -3.373 C13  Q2Y 28 
Q2Y C29  C29  C 0 1 Y N N 38.834 71.139 11.491 14.755 -6.995  -3.973 C29  Q2Y 29 
Q2Y N4   N4   N 0 1 Y N N 40.136 70.805 11.430 15.271 -6.673  -5.173 N4   Q2Y 30 
Q2Y C31  C31  C 0 1 Y N N 40.507 69.516 11.322 16.067 -7.575  -5.775 C31  Q2Y 31 
Q2Y C30  C30  C 0 1 Y N N 41.860 69.169 11.262 16.629 -7.295  -7.018 C30  Q2Y 32 
Q2Y C8   C8   C 0 1 Y N N 39.532 68.518 11.265 16.345 -8.810  -5.160 C8   Q2Y 33 
Q2Y N1   N1   N 0 1 Y N N 38.232 68.857 11.327 15.819 -9.112  -3.960 N1   Q2Y 34 
Q2Y C16  C16  C 0 1 Y N N 39.909 67.176 11.147 17.174 -9.720  -5.812 C16  Q2Y 35 
Q2Y C28  C28  C 0 1 Y N N 41.261 66.832 11.086 17.731 -9.430  -7.057 C28  Q2Y 36 
Q2Y C15  C15  C 0 1 Y N N 42.238 67.828 11.146 17.457 -8.213  -7.662 C15  Q2Y 37 
Q2Y C1   C1   C 0 1 N N N ?      ?      ?      7.071  -1.077  -6.390 C1   Q2Y 38 
Q2Y H36  H36  H 0 1 N N N 32.346 61.297 2.567  0.997  -0.501  -3.863 H36  Q2Y 39 
Q2Y H71  1H7  H 0 1 N N N 35.506 60.768 4.002  4.040  0.722   -4.824 H71  Q2Y 40 
Q2Y H72  2H7  H 0 1 N N N 35.129 59.685 2.744  3.965  -0.508  -6.067 H72  Q2Y 41 
Q2Y H27  H27  H 0 1 N N N 32.533 60.066 3.627  5.397  -2.051  -4.598 H27  Q2Y 42 
Q2Y HN5  HN5  H 0 1 N N N 34.142 61.132 5.879  5.118  0.087   -2.632 HN5  Q2Y 43 
Q2Y H91  1H9  H 0 1 N N N 33.411 60.992 7.944  5.282  -1.058  -0.422 H91  Q2Y 44 
Q2Y H92  2H9  H 0 1 N N N 32.033 60.051 8.196  6.699  -0.080  -0.783 H92  Q2Y 45 
Q2Y H21  H21  H 0 1 N N N 29.924 61.221 8.723  5.717  -3.439  0.834  H21  Q2Y 46 
Q2Y H23  H23  H 0 1 N N N 29.115 63.716 9.565  7.720  -4.491  2.206  H23  Q2Y 47 
Q2Y H171 1H17 H 0 0 N N N 29.844 65.980 9.802  10.909 -2.289  2.071  H171 Q2Y 48 
Q2Y H172 2H17 H 0 0 N N N 30.112 66.393 8.174  10.250 -3.668  2.950  H172 Q2Y 49 
Q2Y HN3  HN3  H 0 1 N N N 32.760 66.318 8.948  11.787 -3.690  0.508  HN3  Q2Y 50 
Q2Y H22  H22  H 0 1 N N N 32.034 69.993 11.264 12.013 -7.954  1.723  H22  Q2Y 51 
Q2Y H11  H11  H 0 1 N N N 34.076 71.327 11.757 13.504 -9.252  0.253  H11  Q2Y 52 
Q2Y H26  H26  H 0 1 N N N 34.490 66.648 10.071 12.002 -4.730  -1.139 H26  Q2Y 53 
Q2Y H25  H25  H 0 1 N N N 36.538 67.976 10.588 13.493 -6.028  -2.606 H25  Q2Y 54 
Q2Y HN2  HN2  H 0 1 N N N 36.391 70.832 12.470 14.699 -9.381  -1.740 HN2  Q2Y 55 
Q2Y H29  H29  H 0 1 N N N 38.578 72.207 11.590 14.118 -6.244  -3.521 H29  Q2Y 56 
Q2Y H30  H30  H 0 1 N N N 42.632 69.956 11.306 16.424 -6.344  -7.505 H30  Q2Y 57 
Q2Y H16  H16  H 0 1 N N N 39.139 66.388 11.102 17.397 -10.679 -5.349 H16  Q2Y 58 
Q2Y H28  H28  H 0 1 N N N 41.557 65.774 10.990 18.375 -10.153 -7.547 H28  Q2Y 59 
Q2Y H15  H15  H 0 1 N N N 43.306 67.556 11.102 17.886 -7.974  -8.631 H15  Q2Y 60 
Q2Y H11A 1H1  H 0 0 N N N -0.367 0.025  -1.052 7.388  -2.084  -6.110 H11A Q2Y 61 
Q2Y H12  2H1  H 0 1 N N N 0.162  -1.091 0.162  6.282  -1.125  -7.145 H12  Q2Y 62 
Q2Y H13  3H1  H 0 1 N N N -0.890 0.199  0.642  7.929  -0.542  -6.808 H13  Q2Y 63 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
Q2Y O36 C6   SING N N 1  
Q2Y O36 H36  SING N N 2  
Q2Y C6  O35  DOUB N N 3  
Q2Y C6  C7   SING N N 4  
Q2Y C7  C27  SING N N 5  
Q2Y C7  H71  SING N N 6  
Q2Y C7  H72  SING N N 7  
Q2Y C27 C18  SING N N 8  
Q2Y C27 N5   SING N N 9  
Q2Y C27 H27  SING N N 10 
Q2Y C18 O32  DOUB N N 11 
Q2Y C18 C1   SING N N 12 
Q2Y N5  C10  SING N N 13 
Q2Y N5  HN5  SING N N 14 
Q2Y C10 O33  DOUB N N 15 
Q2Y C10 C9   SING N N 16 
Q2Y C9  C12  SING N N 17 
Q2Y C9  H91  SING N N 18 
Q2Y C9  H92  SING N N 19 
Q2Y C12 C21  DOUB Y N 20 
Q2Y C12 S37  SING Y N 21 
Q2Y C21 C23  SING Y N 22 
Q2Y C21 H21  SING N N 23 
Q2Y C23 C14  DOUB Y N 24 
Q2Y C23 H23  SING N N 25 
Q2Y C14 S37  SING Y N 26 
Q2Y C14 C17  SING N N 27 
Q2Y C17 N3   SING N N 28 
Q2Y C17 H171 SING N N 29 
Q2Y C17 H172 SING N N 30 
Q2Y N3  C19  SING N N 31 
Q2Y N3  HN3  SING N N 32 
Q2Y C19 O34  DOUB N N 33 
Q2Y C19 C20  SING N N 34 
Q2Y C20 C22  DOUB Y N 35 
Q2Y C20 C26  SING Y N 36 
Q2Y C22 C11  SING Y N 37 
Q2Y C22 H22  SING N N 38 
Q2Y C11 C24  DOUB Y N 39 
Q2Y C11 H11  SING N N 40 
Q2Y C26 C25  DOUB Y N 41 
Q2Y C26 H26  SING N N 42 
Q2Y C25 C24  SING Y N 43 
Q2Y C25 H25  SING N N 44 
Q2Y C24 N2   SING N N 45 
Q2Y N2  C13  SING N N 46 
Q2Y N2  HN2  SING N N 47 
Q2Y C13 C29  DOUB Y N 48 
Q2Y C13 N1   SING Y N 49 
Q2Y C29 N4   SING Y N 50 
Q2Y C29 H29  SING N N 51 
Q2Y N4  C31  DOUB Y N 52 
Q2Y C31 C30  SING Y N 53 
Q2Y C31 C8   SING Y N 54 
Q2Y C30 C15  DOUB Y N 55 
Q2Y C30 H30  SING N N 56 
Q2Y C8  N1   DOUB Y N 57 
Q2Y C8  C16  SING Y N 58 
Q2Y C16 C28  DOUB Y N 59 
Q2Y C16 H16  SING N N 60 
Q2Y C28 C15  SING Y N 61 
Q2Y C28 H28  SING N N 62 
Q2Y C15 H15  SING N N 63 
Q2Y C1  H11A SING N N 64 
Q2Y C1  H12  SING N N 65 
Q2Y C1  H13  SING N N 66 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
Q2Y SMILES           ACDLabs              10.04 O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4 
Q2Y InChI            InChI                1.02b 
InChI=1/C27H25N5O5S/c1-16(33)23(13-26(35)36)32-25(34)12-19-10-11-20(38-19)14-29-27(37)17-6-8-18(9-7-17)30-24-15-28-21-4-2-3-5-22(21)31-24/h2-11,15,23H,12-14H2,1H3,(H,29,37)(H,30,31)(H,32,34)(H,35,36)/t23-/m0/s1/f/h29-30,32,35H 
Q2Y InChIKey         InChI                1.02b AWDWUMHUHQJTTM-QOLZALRVDN 
Q2Y SMILES_CANONICAL CACTVS               3.341 CC(=O)[C@H](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1 
Q2Y SMILES           CACTVS               3.341 CC(=O)[CH](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1 
Q2Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3 
Q2Y SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)C(CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
Q2Y "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid" 
Q2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-4-oxo-3-[2-[5-[[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]methyl]thiophen-2-yl]ethanoylamino]pentanoic acid" 
# 
